# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoNiBTC11
_database_code_depnum_ccdc_archive 'CCDC 2517104'
loop_
_audit_author_name
_audit_author_address
'SOURAV LAHA'
;NATIONAL INSTITUTE OF TECHNOLOGY DURGAPUR
India
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            CoNiBTC
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H9 Co N O5'
_chemical_formula_weight         246.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.9082(5)
_cell_length_b                   13.9082(5)
_cell_length_c                   8.0810(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1353.75(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2281
_cell_measurement_theta_min      1.691
_cell_measurement_theta_max      31.007

_exptl_crystal_description       'block shaped'
_exptl_crystal_colour            'Dark pinkish green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             750
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.896
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mova (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5792
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         31.007
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2281
_reflns_number_gt                1905
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0106(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2281
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.78067(3) 0.01336(3) 0.10068(4) 0.02029(17) Uani 1 1 d . . . . .
O2 O 0.61611(15) -0.10065(15) 0.0769(2) 0.0292(4) Uani 1 1 d . . . . .
O1 O 0.74637(15) 0.12093(15) -0.0185(2) 0.0297(4) Uani 1 1 d . . . . .
O4 O 0.81549(15) -0.05013(15) -0.1145(2) 0.0261(4) Uani 1 1 d . . . . .
O5 O 0.80863(17) -0.08647(16) 0.2636(2) 0.0296(4) Uani 1 1 d . . . . .
O3 O 0.74739(18) 0.07590(17) 0.3197(2) 0.0362(5) Uani 1 1 d . . . . .
C1 C 0.4492(2) -0.2699(2) 0.0325(3) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.38550(19) -0.2181(2) 0.0316(3) 0.0229(5) Uani 1 1 d . . . . .
H2 H 0.420382 -0.140980 0.030435 0.027 Uiso 1 1 calc R U . . .
N1 N 0.6431(2) 0.0406(2) 0.5505(3) 0.0400(6) Uani 1 1 d . . . . .
C3 C 0.5743(2) -0.2022(2) 0.0419(3) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.8547(2) 0.0031(2) -0.2479(3) 0.0262(5) Uani 1 1 d . . . . .
H7 H 0.837439 -0.038830 -0.344367 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6873(2) 0.0118(3) 0.4289(4) 0.0362(6) Uani 1 1 d . . . . .
H6 H 0.672218 -0.061328 0.425322 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6640(3) 0.1534(3) 0.5616(4) 0.0536(9) Uani 1 1 d . . . . .
H5B H 0.727504 0.196390 0.630667 0.080 Uiso 1 1 calc R U . . .
H5C H 0.600337 0.153024 0.608380 0.080 Uiso 1 1 calc R U . . .
H5A H 0.677892 0.185613 0.452951 0.080 Uiso 1 1 calc R U . . .
C4 C 0.5814(3) -0.0363(3) 0.6856(4) 0.0534(9) Uani 1 1 d . . . . .
H4C H 0.575404 -0.107053 0.664374 0.080 Uiso 1 1 calc R U . . .
H4B H 0.508526 -0.045211 0.692753 0.080 Uiso 1 1 calc R U . . .
H4A H 0.620028 -0.007024 0.788143 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0265(17) . ?
Co1 O2 2.0398(18) . ?
Co1 O5 2.0865(18) . ?
Co1 O4 2.1030(18) 5_665 ?
Co1 O4 2.1131(18) . ?
Co1 O3 2.1223(19) . ?
O2 C3 1.261(3) . ?
O1 C3 1.250(3) 5_665 ?
O4 C7 1.267(3) . ?
O5 C7 1.238(3) 6_545 ?
O3 C6 1.236(4) . ?
C1 C2 1.394(3) . ?
C1 C2 1.395(3) 3_655 ?
C1 C3 1.510(3) . ?
C2 H2 0.9300 . ?
N1 C6 1.323(4) . ?
N1 C5 1.449(5) . ?
N1 C4 1.468(5) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 H5A 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4A 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 86.69(7) . . ?
O1 Co1 O5 169.18(8) . . ?
O2 Co1 O5 93.00(8) . . ?
O1 Co1 O4 90.95(7) . 5_665 ?
O2 Co1 O4 177.24(7) . 5_665 ?
O5 Co1 O4 89.59(8) . 5_665 ?
O1 Co1 O4 96.04(7) . . ?
O2 Co1 O4 90.00(7) . . ?
O5 Co1 O4 94.78(7) . . ?
O4 Co1 O4 88.83(9) 5_665 . ?
O1 Co1 O3 85.05(8) . . ?
O2 Co1 O3 90.43(8) . . ?
O5 Co1 O3 84.14(8) . . ?
O4 Co1 O3 90.79(8) 5_665 . ?
O4 Co1 O3 178.86(8) . . ?
C3 O2 Co1 126.97(17) . . ?
C3 O1 Co1 134.63(17) 5_665 . ?
C7 O4 Co1 120.14(16) . 6_545 ?
C7 O4 Co1 125.32(17) . . ?
Co1 O4 Co1 114.37(8) 6_545 . ?
C7 O5 Co1 133.43(17) 6_545 . ?
C6 O3 Co1 120.46(19) . . ?
C2 C1 C2 119.4(2) . 3_655 ?
C2 C1 C3 120.7(2) . . ?
C2 C1 C3 119.8(2) 3_655 . ?
C1 C2 C1 120.5(2) . 2_545 ?
C1 C2 H2 119.7 . . ?
C1 C2 H2 119.7 2_545 . ?
C6 N1 C5 120.1(3) . . ?
C6 N1 C4 121.5(3) . . ?
C5 N1 C4 118.1(3) . . ?
O1 C3 O2 126.8(2) 6_545 . ?
O1 C3 C1 116.3(2) 6_545 . ?
O2 C3 C1 116.8(2) . . ?
O5 C7 O4 126.9(2) 5_665 . ?
O5 C7 H7 116.5 5_665 . ?
O4 C7 H7 116.5 . . ?
O3 C6 N1 124.1(3) . . ?
O3 C6 H6 117.9 . . ?
N1 C6 H6 117.9 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
H5B C5 H5A 109.5 . . ?
H5C C5 H5A 109.5 . . ?
N1 C4 H4C 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
N1 C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C1 1.0(5) 3_655 . . 2_545 ?
C3 C1 C2 C1 -176.33(16) . . . 2_545 ?
Co1 O2 C3 O1 1.8(4) . . . 6_545 ?
Co1 O2 C3 C1 179.59(16) . . . . ?
C2 C1 C3 O1 -170.2(2) . . . 6_545 ?
C2 C1 C3 O1 12.4(4) 3_655 . . 6_545 ?
C2 C1 C3 O2 11.7(4) . . . . ?
C2 C1 C3 O2 -165.6(2) 3_655 . . . ?
Co1 O4 C7 O5 -158.3(2) 6_545 . . 5_665 ?
Co1 O4 C7 O5 26.7(4) . . . 5_665 ?
Co1 O3 C6 N1 -164.8(2) . . . . ?
C5 N1 C6 O3 0.1(5) . . . . ?
C4 N1 C6 O3 -173.9(3) . . . . ?

_refine_diff_density_max         1.090
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.227



